Molecular Dynamics Study on Carbon Dioxide Absorbed Potassium Glycinate Aqueous Solution

Abstract

Molecular dynamics (MD) simulations have been performed to investigate the effects on structure, transport properties, and dynamical properties in the potassium glycinate aqueous solution caused by carbon dioxide (CO2) absorption. The optimized structure and charges of constituents of the solution, such as the glycine zwitterion, have been determined by Gaussian09 using the density functional theory. The obtained pair distribution functions, g ij (r)’s, show the significant distribution difference of bicarbonate ion, $${\text{HCO}}_{3}^{ - }$$ , around the glycine anion and glycine zwitterion. The shear viscosity and diffusion coefficient obtained by MD show different CO2 concentration dependences. The frequency dependent diffusion coefficient D i (ν) for N and C in glycine ions are mainly influenced by the cage effect of surrounding water molecules, whereas D i (ν) for H show the characteristic vibration due to the structure difference of the glycine ions.